Task 38614503

Name hif2a_2_A04_A06_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND6927_0
Workunit 31566866
Created 17 Apr 2026, 13:38:47 UTC
Sent 17 Apr 2026, 13:39:14 UTC
Report deadline 22 Apr 2026, 13:39:14 UTC
Received 17 Apr 2026, 16:35:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650006
Run time 2 hours 54 min 42 sec
CPU time 2 hours 45 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 428.11 MB
Peak swap size 6.58 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:40:43 (12068): wrapper (7.9.26016): starting
14:40:43 (12068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
14:40:44 (12068): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:40:44 (12068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'H:\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'H:\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:34:06 (12068): C:/Windows/system32/cmd.exe exited; CPU time 9931.843750
17:34:06 (12068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 204838791 bytes.
Dumping objects ->
{3835205} normal block at 0x000001963F6E1410, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835194} normal block at 0x000001963F857E10, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835183} normal block at 0x000001963F8579F0, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835172} normal block at 0x000001963F857990, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835161} normal block at 0x000001963F857810, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{3835130} normal block at 0x000001963F6E08B0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x000001963DC873E0, 8 bytes long.
 Data: <  &#195;=&#150;   > 00 00 C3 3D 96 01 00 00 
{3833971} normal block at 0x000001963DC86EE0, 8 bytes long.
 Data: <p {?&#150;   > 70 1D 7B 3F 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001963DC930D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001963DC93FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001963DC946B0, 16 bytes long.
 Data: <8U&#201;=&#150;           > 38 55 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001963DC94FC0, 16 bytes long.
 Data: < U&#201;=&#150;           > 10 55 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001963DC8BD60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001963DC94930, 16 bytes long.
 Data: <&#232;T&#201;=&#150;           > E8 54 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001963DC94C50, 16 bytes long.
 Data: <&#192;T&#201;=&#150;           > C0 54 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001963DC94890, 16 bytes long.
 Data: < T&#201;=&#150;           > 98 54 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001963DC94750, 16 bytes long.
 Data: <pT&#201;=&#150;           > 70 54 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001963DC8DEE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001963DC94B60, 16 bytes long.
 Data: <8&#194;&#199;=&#150;           > 38 C2 C7 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001963DC8BFA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001963DC94340, 16 bytes long.
 Data: < &#194;&#199;=&#150;           > 10 C2 C7 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001963DC94E30, 16 bytes long.
 Data: <&#232;&#193;&#199;=&#150;           > E8 C1 C7 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001963DC94250, 16 bytes long.
 Data: <&#192;&#193;&#199;=&#150;           > C0 C1 C7 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001963DC94660, 16 bytes long.
 Data: < &#193;&#199;=&#150;           > 98 C1 C7 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001963DC94430, 16 bytes long.
 Data: <p&#193;&#199;=&#150;           > 70 C1 C7 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001963DC944D0, 16 bytes long.
 Data: <H&#193;&#199;=&#150;           > 48 C1 C7 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001963DC8C1E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001963DC942F0, 16 bytes long.
 Data: < &#193;&#199;=&#150;           > 20 C1 C7 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001963DC7C120, 320 bytes long.
 Data: <&#240;B&#201;=&#150;   &#224;&#193;&#200;=&#150;   > F0 42 C9 3D 96 01 00 00 E0 C1 C8 3D 96 01 00 00 
{281} normal block at 0x000001963DC94CA0, 16 bytes long.
 Data: <PT&#201;=&#150;           > 50 54 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001963DC94840, 16 bytes long.
 Data: <(T&#201;=&#150;           > 28 54 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001963DC8C420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001963DC95100, 16 bytes long.
 Data: < T&#201;=&#150;           > 00 54 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001963DC8BEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001963DC94610, 16 bytes long.
 Data: <HS&#201;=&#150;           > 48 53 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001963DC94480, 16 bytes long.
 Data: < S&#201;=&#150;           > 20 53 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001963DC94AC0, 16 bytes long.
 Data: <&#248;R&#201;=&#150;           > F8 52 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001963DC950B0, 16 bytes long.
 Data: <&#208;R&#201;=&#150;           > D0 52 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001963DC94F70, 16 bytes long.
 Data: <&#168;R&#201;=&#150;           > A8 52 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001963DC94A70, 16 bytes long.
 Data: < R&#201;=&#150;           > 80 52 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001963DC95010, 16 bytes long.
 Data: <p&#222;&#200;=&#150;           > 70 DE C8 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001963DC8DE70, 40 bytes long.
 Data: < P&#201;=&#150;   &#176; n?&#150;   > 10 50 C9 3D 96 01 00 00 B0 08 6E 3F 96 01 00 00 
{267} normal block at 0x000001963DC942A0, 16 bytes long.
 Data: <`R&#201;=&#150;           > 60 52 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001963DC945C0, 16 bytes long.
 Data: <8R&#201;=&#150;           > 38 52 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001963DC8BD00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001963DC94A20, 16 bytes long.
 Data: < R&#201;=&#150;           > 10 52 C9 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001963DC95210, 992 bytes long.
 Data: < J&#201;=&#150;    &#189;&#200;=&#150;   > 20 4A C9 3D 96 01 00 00 00 BD C8 3D 96 01 00 00 
{99} normal block at 0x000001963DC8BF40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001963DC87930, 16 bytes long.
 Data: <`&#226;&#200;=&#150;           > 60 E2 C8 3D 96 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001963DC8E260, 40 bytes long.
 Data: <0y&#200;=&#150;   @&#191;&#200;=&#150;   > 30 79 C8 3D 96 01 00 00 40 BF C8 3D 96 01 00 00 
{76} normal block at 0x000001963DC86DF0, 16 bytes long.
 Data: < &#234; &#234;&#246;           > 80 EA 0E EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001963DC86F30, 16 bytes long.
 Data: <@&#233; &#234;&#246;           > 40 E9 0E EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001963DC87110, 16 bytes long.
 Data: <&#248;W &#234;&#246;           > F8 57 0B EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001963DC874D0, 16 bytes long.
 Data: <&#216;W &#234;&#246;           > D8 57 0B EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001963DC86E40, 16 bytes long.
 Data: <P  &#234;&#246;           > 50 04 0B EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001963DC87C50, 16 bytes long.
 Data: <0  &#234;&#246;           > 30 04 0B EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001963DC872F0, 16 bytes long.
 Data: <&#224;  &#234;&#246;           > E0 02 0B EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001963DC872A0, 16 bytes long.
 Data: <   &#234;&#246;           > 10 04 0B EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001963DC87480, 16 bytes long.
 Data: <p  &#234;&#246;           > 70 04 0B EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001963DC87070, 16 bytes long.
 Data: < &#192;	&#234;&#246;           > 18 C0 09 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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